Crystallography Open Database

Information card for entry 7121755

Preview

Structure parameters

Chemical name	(3,3-diiodo-3-nitropropyl)benzene
Formula	C9 H9 I2 N O2
Calculated formula	C9 H9 I2 N O2
Title of publication	Autoinductive conversion of α,α-diiodonitroalkanes to amides and esters catalysed by iodine byproducts under O<sub>2</sub>.
Authors of publication	Li, Jing; Lear, Martin J.; Hayashi, Yujiro
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	49
Pages of publication	6360 - 6363
a	12.08 Å
b	11.704 Å
c	16.182 Å
α	90°
β	90°
γ	90°
Cell volume	2287.88 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.2076
Weighted residual factors for all reflections included in the refinement	0.2096
Goodness-of-fit parameter for all reflections included in the refinement	1.193
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7121755.cif
228492	2019-11-17	cif/ Updating files of 7121755 Original log message: Adding full bibliography for 7121755.cif.	7121755.cif
207971	2018-05-25	cif/ Adding structures of 7121755 via cif-deposit CGI script.	7121755.cif